data_INX
# 
_chem_comp.id                                    INX 
_chem_comp.name                                  "2-(CARBOXYMETHOXY)-5-[(2S)-2-({(2S)-2-[(3-CARBOXYPROPANOYL)AMINO] -3-PHENYLPROPANOYL}AMINO)-3-OXO-3-(PENTYLAMINO)PROPYL]BENZOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H37 N3 O10" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-11-28 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        599.629 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     INX 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1G7G 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
INX C1   C1   C 0 1 Y N N 13.579 16.795 11.896 1.315  0.432  -4.374 C1   INX 1  
INX C2   C2   C 0 1 Y N N 13.609 16.524 10.488 1.270  1.342  -3.328 C2   INX 2  
INX C3   C3   C 0 1 Y N N 12.445 16.640 9.687  2.012  1.119  -2.185 C3   INX 3  
INX C4   C4   C 0 1 Y N N 11.209 17.044 10.296 2.805  -0.011 -2.073 C4   INX 4  
INX C5   C5   C 0 1 Y N N 11.184 17.323 11.689 2.866  -0.922 -3.104 C5   INX 5  
INX C6   C6   C 0 1 Y N N 12.313 17.215 12.515 2.116  -0.712 -4.265 C6   INX 6  
INX C7   C7   C 0 1 N N N 9.953  17.149 9.506  3.610  -0.241 -0.820 C7   INX 7  
INX C8   C8   C 0 1 N N S 9.237  18.473 9.577  2.774  -1.039 0.183  C8   INX 8  
INX O9   O9   O 0 1 N N N 14.756 16.644 12.556 0.587  0.650  -5.497 O9   INX 9  
INX N10  N10  N 0 1 N N N 7.920  18.349 8.893  1.560  -0.289 0.513  N10  INX 10 
INX C11  C11  C 0 1 N N N 10.032 19.634 8.938  3.579  -1.270 1.436  C11  INX 11 
INX C12  C12  C 0 1 N N N 7.062  19.387 9.046  0.432  -0.946 0.846  C12  INX 12 
INX N13  N13  N 0 1 N N N 9.958  19.579 7.606  3.526  -0.378 2.444  N13  INX 13 
INX O14  O14  O 0 1 N N N 10.794 20.335 9.668  4.274  -2.259 1.537  O14  INX 14 
INX C15  C15  C 0 1 N N N 10.729 20.285 6.617  4.308  -0.602 3.662  C15  INX 15 
INX C16  C16  C 0 1 N N N 11.883 19.329 6.169  4.070  0.550  4.640  C16  INX 16 
INX C17  C17  C 0 1 N N N 11.272 17.925 5.911  4.887  0.316  5.913  C17  INX 17 
INX C18  C18  C 0 1 N N N 11.552 17.394 4.502  4.650  1.468  6.891  C18  INX 18 
INX C19  C19  C 0 1 N N N 12.518 16.208 4.523  5.467  1.234  8.163  C19  INX 19 
INX O20  O20  O 0 1 N N N 7.230  20.330 9.812  0.421  -2.159 0.873  O20  INX 20 
INX C21  C21  C 0 1 N N S 5.693  19.286 8.405  -0.816 -0.174 1.186  C21  INX 21 
INX N22  N22  N 0 1 N N N 4.698  19.513 9.483  -1.896 -1.110 1.511  N22  INX 22 
INX C23  C23  C 0 1 N N N 15.855 17.516 12.615 -0.111 1.881  -5.304 C23  INX 23 
INX C24  C24  C 0 1 N N N 17.012 16.723 13.263 -0.944 2.183  -6.524 C24  INX 24 
INX O25  O25  O 0 1 N N N 18.104 17.434 13.164 -0.939 1.421  -7.462 O25  INX 25 
INX O26  O26  O 0 1 N N N 16.916 15.639 13.760 -1.690 3.297  -6.568 O26  INX 26 
INX C27  C27  C 0 1 N N N 12.200 17.544 13.970 2.171  -1.686 -5.370 C27  INX 27 
INX O28  O28  O 0 1 N N N 12.805 17.000 14.838 2.943  -2.786 -5.261 O28  INX 28 
INX O29  O29  O 0 1 N N N 11.427 18.550 14.212 1.522  -1.498 -6.379 O29  INX 29 
INX C30  C30  C 0 1 N N N 5.645  20.421 7.361  -0.545 0.729  2.391  C30  INX 30 
INX C31  C31  C 0 1 Y N N 4.331  20.224 6.612  -1.794 1.501  2.731  C31  INX 31 
INX C32  C32  C 0 1 Y N N 4.346  19.433 5.400  -2.710 0.976  3.623  C32  INX 32 
INX C33  C33  C 0 1 Y N N 3.108  19.246 4.704  -3.855 1.684  3.935  C33  INX 33 
INX C34  C34  C 0 1 Y N N 1.928  19.849 5.214  -4.085 2.917  3.354  C34  INX 34 
INX C35  C35  C 0 1 Y N N 1.927  20.620 6.415  -3.169 3.442  2.462  C35  INX 35 
INX C36  C36  C 0 1 Y N N 3.156  20.817 7.151  -2.022 2.736  2.154  C36  INX 36 
INX C37  C37  C 0 1 N N N 3.913  18.502 9.900  -3.177 -0.774 1.262  C37  INX 37 
INX C38  C38  C 0 1 N N N 2.813  18.770 10.925 -4.287 -1.737 1.596  C38  INX 38 
INX C39  C39  C 0 1 N N N 2.015  17.497 11.297 -5.633 -1.116 1.217  C39  INX 39 
INX C40  C40  C 0 1 N N N 0.686  17.329 10.515 -6.743 -2.078 1.551  C40  INX 40 
INX O41  O41  O 0 1 N N N -0.037 18.225 10.114 -8.019 -1.744 1.303  O41  INX 41 
INX O42  O42  O 0 1 N N N 0.373  16.018 10.289 -6.484 -3.151 2.043  O42  INX 42 
INX O43  O43  O 0 1 N N N 4.001  17.373 9.352  -3.436 0.302  0.769  O43  INX 43 
INX HC2  HC2  H 0 1 N N N 14.553 16.217 10.007 0.655  2.226  -3.407 HC2  INX 44 
INX HC3  HC3  H 0 1 N N N 12.500 16.419 8.607  1.973  1.830  -1.373 HC3  INX 45 
INX HC5  HC5  H 0 1 N N N 10.236 17.640 12.154 3.486  -1.802 -3.012 HC5  INX 46 
INX HC71 1HC7 H 0 0 N N N 10.152 16.883 8.441  3.884  0.718  -0.382 HC71 INX 47 
INX HC72 2HC7 H 0 0 N N N 9.256  16.326 9.791  4.513  -0.800 -1.065 HC72 INX 48 
INX HC8  HC8  H 0 1 N N N 9.113  18.720 10.657 2.500  -1.999 -0.254 HC8  INX 49 
INX HN10 HN10 H 0 0 N N N 7.608  17.560 8.325  1.568  0.680  0.492  HN10 INX 50 
INX HN13 HN13 H 0 0 N N N 9.232  18.925 7.311  2.970  0.412  2.364  HN13 INX 51 
INX H151 1H15 H 0 0 N N N 10.113 20.657 5.765  5.367  -0.651 3.410  H151 INX 52 
INX H152 2H15 H 0 0 N N N 11.094 21.276 6.972  4.000  -1.540 4.124  H152 INX 53 
INX H161 1H16 H 0 0 N N N 12.450 19.719 5.292  3.011  0.599  4.893  H161 INX 54 
INX H162 2H16 H 0 0 N N N 12.728 19.304 6.895  4.378  1.488  4.178  H162 INX 55 
INX H171 1H17 H 0 0 N N N 11.611 17.196 6.684  5.947  0.266  5.660  H171 INX 56 
INX H172 2H17 H 0 0 N N N 10.177 17.923 6.125  4.580  -0.622 6.375  H172 INX 57 
INX H181 1H18 H 0 0 N N N 10.606 17.137 3.969  3.590  1.518  7.143  H181 INX 58 
INX H182 2H18 H 0 0 N N N 11.918 18.203 3.828  4.958  2.406  6.429  H182 INX 59 
INX H191 1H19 H 0 0 N N N 12.721 15.821 3.497  5.297  2.055  8.860  H191 INX 60 
INX H192 2H19 H 0 0 N N N 13.463 16.464 5.055  5.159  0.296  8.625  H192 INX 61 
INX H193 3H19 H 0 0 N N N 12.152 15.398 5.196  6.526  1.184  7.911  H193 INX 62 
INX HC21 HC21 H 0 0 N N N 5.485  18.304 7.919  -1.110 0.435  0.333  HC21 INX 63 
INX HN22 HN22 H 0 0 N N N 4.547  20.402 9.958  -1.688 -1.972 1.906  HN22 INX 64 
INX H231 1H23 H 0 0 N N N 16.121 17.956 11.626 -0.761 1.798  -4.433 H231 INX 65 
INX H232 2H23 H 0 0 N N N 15.629 18.474 13.138 0.606  2.686  -5.147 H232 INX 66 
INX HO26 HO26 H 0 0 N N N 17.627 15.151 14.158 -2.225 3.491  -7.351 HO26 INX 67 
INX HO28 HO28 H 0 0 N N N 12.733 17.208 15.762 2.979  -3.424 -5.985 HO28 INX 68 
INX H301 1H30 H 0 0 N N N 5.764  21.439 7.798  -0.252 0.118  3.245  H301 INX 69 
INX H302 2H30 H 0 0 N N N 6.539  20.458 6.696  0.257  1.425  2.149  H302 INX 70 
INX HC32 HC32 H 0 0 N N N 5.277  18.984 5.016  -2.530 0.012  4.077  HC32 INX 71 
INX HC33 HC33 H 0 0 N N N 3.063  18.642 3.782  -4.571 1.273  4.632  HC33 INX 72 
INX HC34 HC34 H 0 0 N N N 0.983  19.714 4.660  -4.981 3.470  3.597  HC34 INX 73 
INX HC35 HC35 H 0 0 N N N 0.981  21.061 6.772  -3.349 4.406  2.008  HC35 INX 74 
INX HC36 HC36 H 0 0 N N N 3.195  21.397 8.088  -1.306 3.147  1.457  HC36 INX 75 
INX H381 1H38 H 0 0 N N N 3.227  19.261 11.835 -4.145 -2.663 1.040  H381 INX 76 
INX H382 2H38 H 0 0 N N N 2.131  19.580 10.576 -4.274 -1.950 2.665  H382 INX 77 
INX H391 1H39 H 0 0 N N N 2.652  16.589 11.182 -5.775 -0.189 1.774  H391 INX 78 
INX H392 2H39 H 0 0 N N N 1.828  17.460 12.395 -5.646 -0.903 0.148  H392 INX 79 
INX HO41 HO41 H 0 0 N N N -0.851 18.122 9.635  -8.731 -2.361 1.517  HO41 INX 80 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
INX C1  C2   DOUB Y N 1  
INX C1  C6   SING Y N 2  
INX C1  O9   SING N N 3  
INX C2  C3   SING Y N 4  
INX C2  HC2  SING N N 5  
INX C3  C4   DOUB Y N 6  
INX C3  HC3  SING N N 7  
INX C4  C5   SING Y N 8  
INX C4  C7   SING N N 9  
INX C5  C6   DOUB Y N 10 
INX C5  HC5  SING N N 11 
INX C6  C27  SING N N 12 
INX C7  C8   SING N N 13 
INX C7  HC71 SING N N 14 
INX C7  HC72 SING N N 15 
INX C8  N10  SING N N 16 
INX C8  C11  SING N N 17 
INX C8  HC8  SING N N 18 
INX O9  C23  SING N N 19 
INX N10 C12  SING N N 20 
INX N10 HN10 SING N N 21 
INX C11 N13  SING N N 22 
INX C11 O14  DOUB N N 23 
INX C12 O20  DOUB N N 24 
INX C12 C21  SING N N 25 
INX N13 C15  SING N N 26 
INX N13 HN13 SING N N 27 
INX C15 C16  SING N N 28 
INX C15 H151 SING N N 29 
INX C15 H152 SING N N 30 
INX C16 C17  SING N N 31 
INX C16 H161 SING N N 32 
INX C16 H162 SING N N 33 
INX C17 C18  SING N N 34 
INX C17 H171 SING N N 35 
INX C17 H172 SING N N 36 
INX C18 C19  SING N N 37 
INX C18 H181 SING N N 38 
INX C18 H182 SING N N 39 
INX C19 H191 SING N N 40 
INX C19 H192 SING N N 41 
INX C19 H193 SING N N 42 
INX C21 N22  SING N N 43 
INX C21 C30  SING N N 44 
INX C21 HC21 SING N N 45 
INX N22 C37  SING N N 46 
INX N22 HN22 SING N N 47 
INX C23 C24  SING N N 48 
INX C23 H231 SING N N 49 
INX C23 H232 SING N N 50 
INX C24 O25  DOUB N N 51 
INX C24 O26  SING N N 52 
INX O26 HO26 SING N N 53 
INX C27 O28  SING N N 54 
INX C27 O29  DOUB N N 55 
INX O28 HO28 SING N N 56 
INX C30 C31  SING N N 57 
INX C30 H301 SING N N 58 
INX C30 H302 SING N N 59 
INX C31 C32  DOUB Y N 60 
INX C31 C36  SING Y N 61 
INX C32 C33  SING Y N 62 
INX C32 HC32 SING N N 63 
INX C33 C34  DOUB Y N 64 
INX C33 HC33 SING N N 65 
INX C34 C35  SING Y N 66 
INX C34 HC34 SING N N 67 
INX C35 C36  DOUB Y N 68 
INX C35 HC35 SING N N 69 
INX C36 HC36 SING N N 70 
INX C37 C38  SING N N 71 
INX C37 O43  DOUB N N 72 
INX C38 C39  SING N N 73 
INX C38 H381 SING N N 74 
INX C38 H382 SING N N 75 
INX C39 C40  SING N N 76 
INX C39 H391 SING N N 77 
INX C39 H392 SING N N 78 
INX C40 O41  SING N N 79 
INX C40 O42  DOUB N N 80 
INX O41 HO41 SING N N 81 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
INX SMILES           ACDLabs              10.04 O=C(O)CCC(=O)NC(C(=O)NC(C(=O)NCCCCC)Cc1ccc(OCC(=O)O)c(c1)C(=O)O)Cc2ccccc2 
INX InChI            InChI                1.02b 
;InChI=1/C30H37N3O10/c1-2-3-7-14-31-28(39)22(17-20-10-11-24(43-18-27(37)38)21(15-20)30(41)42)33-29(40)23(16-19-8-5-4-6-9-19)32-25(34)12-13-26(35)36/h4-6,8-11,15,22-23H,2-3,7,12-14,16-18H2,1H3,(H,31,39)(H,32,34)(H,33,40)(H,35,36)(H,37,38)(H,41,42)/t22-,23-/m0/s1/f/h31-33,35,37,41H
;
INX InChIKey         InChI                1.02b PUAJYWYRZTYQKS-XSJPNNCODG 
INX SMILES_CANONICAL CACTVS               3.341 CCCCCNC(=O)[C@H](Cc1ccc(OCC(O)=O)c(c1)C(O)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCC(O)=O 
INX SMILES           CACTVS               3.341 CCCCCNC(=O)[CH](Cc1ccc(OCC(O)=O)c(c1)C(O)=O)NC(=O)[CH](Cc2ccccc2)NC(=O)CCC(O)=O 
INX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCNC(=O)[C@H](Cc1ccc(c(c1)C(=O)O)OCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCC(=O)O 
INX SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCNC(=O)C(Cc1ccc(c(c1)C(=O)O)OCC(=O)O)NC(=O)C(Cc2ccccc2)NC(=O)CCC(=O)O 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
INX "SYSTEMATIC NAME" ACDLabs              10.04 N-(3-carboxypropanoyl)-L-phenylalanyl-3-carboxy-O-(carboxymethyl)-N-pentyl-L-tyrosinamide                                                      
INX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(carboxymethyloxy)-5-[(2S)-2-[[(2S)-2-[(4-hydroxy-4-oxo-butanoyl)amino]-3-phenyl-propanoyl]amino]-3-oxo-3-(pentylamino)propyl]benzoic acid" 
# 
